Ioversol

C₁₈H₂₄I₃N₃O₉ — CID 3741

About Ioversol

Ioversol (PubChem CID 3741) has the molecular formula C₁₈H₂₄I₃N₃O₉ and a molecular weight of 807.11 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Ioversol
• PubChem CID: 3741
• Molecular Formula: C₁₈H₂₄I₃N₃O₉
• Molecular Weight: 807.11 g/mol
• Exact Mass: 806.86
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
• InChI: InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
• InChIKey: AMDBBAQNWSUWGN-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 199.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.11
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ioversol?

The IUPAC name of Ioversol (CID 3741) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for Ioversol?

The canonical SMILES for Ioversol is O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I.

What is the InChIKey of Ioversol?

The InChIKey is AMDBBAQNWSUWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33).

What are the key properties of Ioversol?

Ioversol has a molecular weight of 807.11 g/mol, XLogP of -2.02, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ioversol is sourced from PubChem (CID 3741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3741 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1471 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.